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Home> Hot Product Listed A   > AKOS004948744
76738-62-0 structure

AKOS004948744

Iupac Name:(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CAS No.:76738-62-0
Molecular Weight:293.795
Molecular Formula:C17H22N4O3 (isomer)
Names and Identifiers
Synonyms

2-(4-(1-(3-chlorobenzyl)-2,4-dioxo-1,2-dihydroquinazolin-3(4h)-yl)phenyl)-n-isobutylacetamide 2-{4-[1-(3-chlorobenzyl)-2,4-dioxo-1,4-dihydroquinazolin-3(2h)-yl]phenyl}-n-isobutylacetamide F3382-0466 MCULE-2615958155 MOLPORT-010-761-683 ZINC45900210

Inchi
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14?/m0/s1
InChkey
RMOGWMIKYWRTKW-LSLKUGRBSA-N
Canonical Smiles
CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
Isomers Smiles
CC(C)(C)[C@@H](C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O.CC(C)(C)[C@H](C(CC1=CC=C
(C=C1)Cl)N2C=NC=N2)O
Properties
Melting Point
165-166℃
Safety and Handling
Risk Statements
R22
Safety Statements
S36
Transport
UN1325 4.1/PG 2
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 76738-62-0 EC: AKOS004948744 ·ECHA C&L Inventory for CAS: CAS: 76738-62-0 EC: AKOS004948744
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H332 Harmful if inhaled

H361 Suspected of damaging fertility or the unborn child

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:293.795g/mol
  • Molecular Formula:C17H22N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:293.129
  • Monoisotopic Mass:293.129
  • Complexity:300
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.9A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADj7hmCY3EIYIEgCi AiBDJAASAAswhYAdyAAIAoiKOCKBmxGEYAAsgAIYiAeQwOAPBAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-27-111111
  • Fax:86-27-111111
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